1,3-Difluoroallene C3H2F2 structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 8.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): -127.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.35E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7113
 log Kow used: 1.49 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8407.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.26E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.069E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.49 (KowWin est)
 Log Kaw used: 0.966 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.524
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7113
 Biowin2 (Non-Linear Model) : 0.8731
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0311 (weeks )
 Biowin4 (Primary Survey Model) : 3.7380 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5330
 Biowin6 (MITI Non-Linear Model): 0.0005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6890
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.79E+005 Pa (1.34E+003 mm Hg)
 Log Koa (Koawin est ): 0.524
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.68E-011 
 Octanol/air (Koa) model: 8.2E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.06E-010 
 Mackay model : 1.34E-009 
 Octanol/air (Koa) model: 6.56E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.5137 E-12 cm3/molecule-sec
 Half-Life = 4.255 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 51.061 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.002400 E-17 cm3/molecule-sec
 Half-Life = 477.499 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 9.75E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.446 (BCF = 2.795)
 log Kow used: 1.49 (estimated)

 Volatilization from Water:
 Henry LC: 0.226 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8921 hours (53.53 min)
 Half-Life from Model Lake : 82.86 hours (3.452 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.87 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.34 percent
 Total to Air: 98.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 43.8 101 1000 
 Water 55.3 360 1000 
 Soil 0.799 720 1000 
 Sediment 0.131 3.24e+003 0 
 Persistence Time: 111 hr